small changes in doc

doc/Ce-HI.rst

@@ -142,15 +142,15 @@ where `-qdmft` flag turns on LDA+DMFT calculations with :program:`Wien2k`. We us
 After calculations are done we may check the value of correlational ('Hubbard') energy correction to the total energy::
     
    >grep HUBBARD Ce-gamma.scf|tail -n 1
-   HUBBARD ENERGY(included in SUM OF EIGENVALUES):           -0.012875
+   HUBBARD ENERGY(included in SUM OF EIGENVALUES):           -0.220501
 
 and the band("kinetic") energy with DMFT correction::
 
    >grep DMFT Ce-gamma.scf |tail -n 1
-   KINETIC ENERGY with DMFT correction:                      -3.714346
+   KINETIC ENERGY with DMFT correction:                      -5.337286
 
 as well as the convergence in total energy::
-
+   
    >grep :ENE Ce-gamma.scf |tail -n 5
    :ENE  : ********** TOTAL ENERGY IN Ry =       -17717.554865
    :ENE  : ********** TOTAL ENERGY IN Ry =       -17717.554577

doc/LDADMFTmain.rst

@@ -62,8 +62,8 @@ They denerally should be reset for a given problem. Their meaning is as follows:
 
   * `use_matrix`: If `True`, the interaction matrix is calculated from Slater integrals, which are calculated from `U_interact` and 
     `J_hund`. Otherwise, a Kanamori representation is used. Attention: We define the intraorbital interaction as 
-    `U_interact`, the interorbital interaction for opposite spins as `U_interact-2*J_hund`, and interorbital for equal spins as 
-    `U_interact-3*J_hund`.
+    `U_interact+2J_hund`, the interorbital interaction for opposite spins as `U_interact`, and interorbital for equal spins as 
+    `U_interact-J_hund`!
   * `T`: A matrix that transforms the interaction matrix from spherical harmonics, to a symmetry adapted basis. Only effective, if 
     `use_matrix=True`.
   * `l`: Orbital quantum number. Again, only effective for Slater parametrisation.
@@ -80,8 +80,6 @@ They denerally should be reset for a given problem. Their meaning is as follows:
 Most of above parameters can be taken directly from the :class:`SumkLDA` class, without defining them by hand. We will see a specific example 
 at the end of this tutorial.
 
-After initialisation, several other CTQMC parameters can be set (see CTQMC doc). 
-
 
 .. index:: LDA+DMFT loop, one-shot calculation
 
@@ -99,7 +97,9 @@ set up the loop over DMFT iterations and the self-consistency condition::
           S.G <<= SK.extract_G_loc()[0]              # extract the local Green function
           S.G0 <<= inverse(S.Sigma + inverse(S.G))   # finally get G0, the input for the Solver
 
-          S.Solve(U_interact = U, J_hund = J)                                  # now solve the impurity problem
+          S.solve(U_interact,J_hund,use_spinflip=False,use_matrix=True,     # now solve the impurity problem
+                           l=2,T=None, dim_reps=None, irep=None, deg_orbs=[],n_cycles =10000,
+                           length_cycle=200,n_warmup_cycles=1000)
 
 	  dm = S.G.density()                         # density matrix of the impurity problem  
           SK.set_dc( dm, U_interact = U, J_hund = J, use_dc_formula = 0)     # Set the double counting term

doc/analysis.rst

@@ -72,7 +72,7 @@ Most conveniently, it is stored as a real frequency :class:`BlockGf` object in t
   ar['SigmaReFreq'] = Sigma_real
   del ar
 
-You may also store it in text files. If all blocks of your self energy are of dimension 1x1  you store them in `filename_(block)0.dat` files. Here `(block)` is a block name (`up`, `down`, or combined `ud`). In the case when you have matrix blocks, you store them in `(i)_(j).dat` files in the `filename_(block)` directory
+You may also store it in text files. If all blocks of your self energy are of dimension 1x1  you store them in `fname_(block)0.dat` files. Here `(block)` is a block name (`up`, `down`, or combined `ud`). In the case when you have matrix blocks, you store them in `(i)_(j).dat` files (where `(i)` and `(j)` are the orbital indices) in the `fname_(block)` directory
 
 
 This self energy is loaded and put into the :class:`SumkLDA` class by the function:: 
@@ -81,20 +81,21 @@ This self energy is loaded and put into the :class:`SumkLDA` class by the functi
 
 where:
  
-  * `filename` is the file name of the hdf5 archive file or the `fname` pattern in text files names as described above.  
-  * `hdf=True` the real-axis self energy will be read from the hdf5 file, `hdf=False`: from the text files
+  * `filename` is the name of the hdf5 archive file or the `fname` pattern in text files names as described above.  
+  * `hdf=True`: the real-axis self energy will be read from the hdf5 file, `hdf=False`: from the text files
   * `hdf_dataset` the name of dataset where the self energy is stored in the hdf5 file
   * `n_om` number of points in the real-axis mesh (used only if `hdf=False`)
   
 
 The chemical potential as well as the double
-counting correction was already read in the initialisation process.
+counting correction were already read in the initialisation process.
 
 With this self energy, we can do now::
 
-  SK.dos_partial()
+  SK.dos_partial(broadening=broadening)
 
 This produces the momentum-integrated spectral functions (density of states, DOS), also orbitally resolved. 
+The variable `broadening` is an additional Lorentzian broadening that is added to the resulting spectra.
 The output is printed into the files
 
   * `DOScorr(sp).dat`: The total DOS. `(sp)` stands for `up`, `down`, or combined `ud`. The latter case
@@ -111,7 +112,7 @@ converter routines, see :ref:`interfacetowien`. The spectral function is calcula
 
   SK.spaghettis(broadening)
 
-The variable `broadening`1 is an additional Lorentzian broadening that is added to the resulting spectra. The output is
+The output is
 written as the 3-column files ``Akw(sp).dat``, where `(sp)` has the same meaning as above. The output format is 
 `k`, :math:`\omega`, `value`. Optional parameters are